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Triquinoyl

Triquinoyl structure

CAS No:
527-31-1
Formula:
C6O6
Chemical Name:
Triquinoyl
Synonyms:
1,2,3,4,5,6-Cyclohexanehexone;Cyclohexanehexone;Triquinoyl;Hexaketocyclohexane;Trichinoyl;NSC 65879
Categories:
Organic Chemistry > Coordination Complexes

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Description

beige to grey-brown powder

Triquinoyl Basic Attributes

Molecular Weight：

168.06

Exact Mass：

168.06

EC Number：

208-412-4

UNII：

7ZR8062LFD

NSC Number：

65879

DSSTox ID：

DTXSID80200662

HScode：

2914299000

Characteristics

PSA：

102

XLogP3：

-0.7

Density：

2.0±0.1 g/cm3

Melting Point：

100 °C (decomp) @ Solvent: Nitric acid

Boiling Point：

344.7°C

Flash Point：

151.9±18.3 °C

Refractive Index：

1.580

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R20/21

safety instructions：

S23

Marks：

Xn:Harmful;

Precautionary statement(s)：

P261, P271, P280, P302+P352, P304+P312, P304+P340, P312, P322, P363, P501

Hazard Statements：

H312

Triquinoyl Use and Manufacturing

This compound was synthesized according to a modified literature procedure.3 Cylcohexane octahydrate SM4 (347 mg, 1.11 mmol), 4, 5-Bis-dodecyloxy benzene-1, 2-diamine BK3_1 (1.57 g, 3.29 mmol) were refluxed in 150 ml of glacial acetic acid: ethanol (1:1) at 140 C for 24 hours. The solvent was then evaporated. The dark solid was recrystallized from toluene/ethanol to yield 1.50 g (92%) of reddish solid. The compound was flashed over a column of silica using CH2Cl2 as eluent. The solvent was evaporated and the obtained solid was recrystallized three times from toluene/ethanol to yield 811 mg (49%). ¹H (300 MHz, CDCl3) 87.95 (s, 6H), 4.32-4.28 (t, J = 12.3 Hz, 12H), 2.02-1.93 (pentet, J= 7.2 Hz, 12H), 1.61-1.51 (pentet, J= 7.2 Hz, 12H), 1.43- 1.22 (m, 98H), 0.88-0.84 (m, 18H). ¹3C (CDC13, 75 MHz) 8154.91, 140.98, 107.15, 69.68, 32.00, 29.75, 29.72, 29.49, 29.46, 28.85, 26.15, 22.78, 14.22 ppm. MALDI-TOF MS (M+H): mlz 1492.3, calcd for C96H158N606, 1492.3. Anal. Calcd. for C96H158N6(at)6No. C, 77.37, H, 10.55, N, 5.64. Found: C, 76.88, H, 10.72, N, 5.67.

Computed Properties

Molecular Weight:168.06
XLogP3:-0.7
Hydrogen Bond Acceptor Count:6
Exact Mass:167.96948772
Monoisotopic Mass:167.96948772
Topological Polar Surface Area:102
Heavy Atom Count:12
Complexity:243
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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